acetyl acetate;(3S)-3-(1,3-dioxolan-2-ylmethyl)-4-methylpentan-1-ol;[(3S)-3-(1,3-dioxolan-2-ylmethyl)-4-methylpentyl] acetate;methane;[(3S)-4-methyl-3-(2-oxoethyl)pentyl] acetate;(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one

C47H84O14 — CID 158680424

About acetyl acetate;(3S)-3-(1,3-dioxolan-2-ylmethyl)-4-methylpentan-1-ol;[(3S)-3-(1,3-dioxolan-2-ylmethyl)-4-methylpentyl] acetate;methane;[(3S)-4-methyl-3-(2-oxoethyl)pentyl] acetate;(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one

acetyl acetate;(3S)-3-(1,3-dioxolan-2-ylmethyl)-4-methylpentan-1-ol;[(3S)-3-(1,3-dioxolan-2-ylmethyl)-4-methylpentyl] acetate;methane;[(3S)-4-methyl-3-(2-oxoethyl)pentyl] acetate;(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one (PubChem CID 158680424) has the molecular formula C47H84O14 and a molecular weight of 873.17 g/mol. Its IUPAC name is acetyl acetate;(3S)-3-(1,3-dioxolan-2-ylmethyl)-4-methylpentan-1-ol;[(3S)-3-(1,3-dioxolan-2-ylmethyl)-4-methylpentyl] acetate;methane;[(3S)-4-methyl-3-(2-oxoethyl)pentyl] acetate;(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one.

Molecular Properties

• Compound Name: acetyl acetate;(3S)-3-(1,3-dioxolan-2-ylmethyl)-4-methylpentan-1-ol;[(3S)-3-(1,3-dioxolan-2-ylmethyl)-4-methylpentyl] acetate;methane;[(3S)-4-methyl-3-(2-oxoethyl)pentyl] acetate;(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
• PubChem CID: 158680424
• Molecular Formula: C47H84O14
• Molecular Weight: 873.17 g/mol
• Exact Mass: 872.59
• IUPAC Name: acetyl acetate;(3S)-3-(1,3-dioxolan-2-ylmethyl)-4-methylpentan-1-ol;[(3S)-3-(1,3-dioxolan-2-ylmethyl)-4-methylpentyl] acetate;methane;[(3S)-4-methyl-3-(2-oxoethyl)pentyl] acetate;(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
• SMILES: C.C=C(C)[C@@H]1CC=C(C)C(=O)C1.CC(=O)OC(C)=O.CC(=O)OCC[C@@H](CC1OCCO1)C(C)C.CC(=O)OCC[C@@H](CC=O)C(C)C.CC(C)[C@@H](CCO)CC1OCCO1
• InChI: InChI=1S/C12H22O4.C10H20O3.C10H18O3.C10H14O.C4H6O3.CH4/c1-9(2)11(4-5-14-10(3)13)8-12-15-6-7-16-12;1-8(2)9(3-4-11)7-10-12-5-6-13-10;1-8(2)10(4-6-11)5-7-13-9(3)12;1-7(2)9-5-4-8(3)10(11)6-9;1-3(5)7-4(2)6;/h9,11-12H,4-8H2,1-3H3;8-11H,3-7H2,1-2H3;6,8,10H,4-5,7H2,1-3H3;4,9H,1,5-6H2,2-3H3;1-2H3;1H4/t11-;9-;10-;9-;;/m0011../s1
• InChIKey: IFBBHBNXVUBYBI-KCSQUDAKSA-N
• XLogP: 8.40
• TPSA: 187.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	873.17
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetyl acetate;(3S)-3-(1,3-dioxolan-2-ylmethyl)-4-methylpentan-1-ol;[(3S)-3-(1,3-dioxolan-2-ylmethyl)-4-methylpentyl] acetate;methane;[(3S)-4-methyl-3-(2-oxoethyl)pentyl] acetate;(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?

The IUPAC name of acetyl acetate;(3S)-3-(1,3-dioxolan-2-ylmethyl)-4-methylpentan-1-ol;[(3S)-3-(1,3-dioxolan-2-ylmethyl)-4-methylpentyl] acetate;methane;[(3S)-4-methyl-3-(2-oxoethyl)pentyl] acetate;(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one (CID 158680424) is acetyl acetate;(3S)-3-(1,3-dioxolan-2-ylmethyl)-4-methylpentan-1-ol;[(3S)-3-(1,3-dioxolan-2-ylmethyl)-4-methylpentyl] acetate;methane;[(3S)-4-methyl-3-(2-oxoethyl)pentyl] acetate;(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one.

What is the SMILES notation for acetyl acetate;(3S)-3-(1,3-dioxolan-2-ylmethyl)-4-methylpentan-1-ol;[(3S)-3-(1,3-dioxolan-2-ylmethyl)-4-methylpentyl] acetate;methane;[(3S)-4-methyl-3-(2-oxoethyl)pentyl] acetate;(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?

The canonical SMILES for acetyl acetate;(3S)-3-(1,3-dioxolan-2-ylmethyl)-4-methylpentan-1-ol;[(3S)-3-(1,3-dioxolan-2-ylmethyl)-4-methylpentyl] acetate;methane;[(3S)-4-methyl-3-(2-oxoethyl)pentyl] acetate;(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one is C.C=C(C)[C@@H]1CC=C(C)C(=O)C1.CC(=O)OC(C)=O.CC(=O)OCC[C@@H](CC1OCCO1)C(C)C.CC(=O)OCC[C@@H](CC=O)C(C)C.CC(C)[C@@H](CCO)CC1OCCO1.

What is the InChIKey of acetyl acetate;(3S)-3-(1,3-dioxolan-2-ylmethyl)-4-methylpentan-1-ol;[(3S)-3-(1,3-dioxolan-2-ylmethyl)-4-methylpentyl] acetate;methane;[(3S)-4-methyl-3-(2-oxoethyl)pentyl] acetate;(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?

The InChIKey is IFBBHBNXVUBYBI-KCSQUDAKSA-N. The full InChI is InChI=1S/C12H22O4.C10H20O3.C10H18O3.C10H14O.C4H6O3.CH4/c1-9(2)11(4-5-14-10(3)13)8-12-15-6-7-16-12;1-8(2)9(3-4-11)7-10-12-5-6-13-10;1-8(2)10(4-6-11)5-7-13-9(3)12;1-7(2)9-5-4-8(3)10(11)6-9;1-3(5)7-4(2)6;/h9,11-12H,4-8H2,1-3H3;8-11H,3-7H2,1-2H3;6,8,10H,4-5,7H2,1-3H3;4,9H,1,5-6H2,2-3H3;1-2H3;1H4/t11-;9-;10-;9-;;/m0011../s1.

What are the key properties of acetyl acetate;(3S)-3-(1,3-dioxolan-2-ylmethyl)-4-methylpentan-1-ol;[(3S)-3-(1,3-dioxolan-2-ylmethyl)-4-methylpentyl] acetate;methane;[(3S)-4-methyl-3-(2-oxoethyl)pentyl] acetate;(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?

acetyl acetate;(3S)-3-(1,3-dioxolan-2-ylmethyl)-4-methylpentan-1-ol;[(3S)-3-(1,3-dioxolan-2-ylmethyl)-4-methylpentyl] acetate;methane;[(3S)-4-methyl-3-(2-oxoethyl)pentyl] acetate;(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one has a molecular weight of 873.17 g/mol, XLogP of 8.40, 18 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for acetyl acetate;(3S)-3-(1,3-dioxolan-2-ylmethyl)-4-methylpentan-1-ol;[(3S)-3-(1,3-dioxolan-2-ylmethyl)-4-methylpentyl] acetate;methane;[(3S)-4-methyl-3-(2-oxoethyl)pentyl] acetate;(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one is sourced from PubChem (CID 158680424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).